Information card for entry 7213478

Structure parameters

• Formula: C28.5 H21.5 Cl1.5 F O
• Calculated formula: C28.5 H21.5 Cl1.5 F O
• Title of publication: Chemical consequences of fluorine substitution. Part 1. Experimental and theoretical results on Diels‒Alder reactions of α- and β-fluorostyrenes†
• Authors of publication: Ernet, Thomas; Maulitz, Andreas H.; Würthwein, Ernst-Ulrich; Haufe, Günter
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 16
• Pages of publication: 1929
• a: 27.44 ± 0.002 Å
• b: 8.192 ± 0.001 Å
• c: 21.428 ± 0.001 Å
• α: 90°
• β: 106.25 ± 0.01°
• γ: 90°
• Cell volume: 4624.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections: 0.2062
• Weighted residual factors for significantly intense reflections: 0.18
• Goodness-of-fit parameter for all reflections: 1.032
• Goodness-of-fit parameter for significantly intense reflections: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No